logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC01802054

 MMsINC code: MMs00698275
Type: Neutral
Formula: C17H20O3
SMILES:   O1c2c(ccc(OCC=C)c2)C(C)=C(CC(C)C)C1=O
InChI:   InChI=1/C17H20O3/c1-5-8-19-13-6-7-14-12(4)15(9-11(2)3)17(18)20-16(14)10-13/h5-7,10-11H,1,8-9H2,2-4H3

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=90.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.344 g/mol  logS: -5.21062  SlogP: 3.99  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442503  Sterimol/B1: 2.15517  Sterimol/B2: 2.43988  Sterimol/B3: 4.66617
  Sterimol/B4: 6.39944  Sterimol/L: 17.5543 
 
 Surface and Volume Properties
  Accessible surface: 524.313  Positive charged surface: 310.274  Negative charged surface: 214.039  Volume: 279.125
  Hydrophobic surface: 365.449  Hydrophilic surface: 158.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.